GENERAL INFO

Title: 000280477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1188.24754591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5867 -2.6695 -4.2039 6.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0598 -141.8446 -150.9931 12.2405 -6.6459 -3.7859

JOB |

Energies

Energy Value Units
SCF Done: -1188.24753751 Eh
Zero-point correction 0.391523 Eh
Thermal correction to Energy 0.419258 Eh
Thermal correction to Enthalpy 0.420203 Eh
Thermal correction to Gibbs Free Energy 0.325189 Eh
Sum of electronic and zero-point Energies -1187.856014 Eh
Sum of electronic and thermal Energies -1187.828279 Eh
Sum of electronic and thermal Enthalpies -1187.827335 Eh
Sum of electronic and thermal Free Energies -1187.922348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9688 1.4716 4.3563 6.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7883 -142.0375 -151.6534 -13.2626 3.0185 -2.8478

Report data Creative Commons License
This HTML file Creative Commons License